5-(methoxymethyl)-1-(2-methoxyphenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 573865
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: n1(c(nc(n1)CCSC)COC)c1c(OC)cccc1
• Canonical SMILES: COCc1nc(nn1c1ccccc1OC)CCSC
• InChI: InChI=1S/C14H19N3O2S/c1-18-10-14-15-13(8-9-20-3)16-17(14)11-6-4-5-7-12(11)19-2/h4-7H,8-10H2,1-3H3
• InChIKey: GYOWRFDANFLCFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-1-(2-methoxyphenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 5-(methoxymethyl)-1-(2-methoxyphenyl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 5-(methoxymethyl)-1-(2-methoxyphenyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5910392
• LogD (pH = 7.4): 2.5910454
• Log P: 2.5910454
• 摩尔折射率: 82.6567 cm^3
• 极化性: 31.920067 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.43
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 7